Information card for entry 4131550

Structure parameters

• Formula: C19 H20 Cl N O
• Calculated formula: C19 H20 Cl N O
• SMILES: Clc1ccc(C2N(C(=O)c3ccccc3)CC(C2)(C)C)cc1
• Title of publication: Radical Redox-Relay Catalysis: Formal [3+2] Cycloaddition of N-Acylaziridines and Alkenes.
• Authors of publication: Hao, Wei; Wu, Xiangyu; Sun, James Z.; Siu, Juno C.; MacMillan, Samantha N.; Lin, Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 35
• Pages of publication: 12141 - 12144
• a: 12.2359 ± 0.0006 Å
• b: 14.2531 ± 0.0008 Å
• c: 9.9358 ± 0.0006 Å
• α: 90°
• β: 98.94 ± 0.002°
• γ: 90°
• Cell volume: 1711.75 ± 0.16 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No